[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate

C26H25NO4 — CID 7716805

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H25NO4/c1-3-17(2)18-12-14-19(15-13-18)27-24(28)16-30-26(29)25-20-8-4-6-10-22(20)31-23-11-7-5-9-21(23)25/h4-15,17,25H,3,16H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyFJXDHIZIZROMOG-QGZVFWFLSA-N
MW415.49 g/mol
LogP5.62
Rot. Bonds6

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate (PubChem CID 7716805) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
PubChem CID7716805
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C26H25NO4/c1-3-17(2)18-12-14-19(15-13-18)27-24(28)16-30-26(29)25-20-8-4-6-10-22(20)31-23-11-7-5-9-21(23)25/h4-15,17,25H,3,16H2,1-2H3,(H,27,28)/t17-/m1/s1
InChIKeyFJXDHIZIZROMOG-QGZVFWFLSA-N
XLogP5.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate with MolForge

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Related Compounds

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 8014002
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 32690162
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834192
[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 9201548
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833731
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2479149
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844626
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7785327
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2391827
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949966
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 2343770

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate (CID 7716805) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)C2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
The InChIKey is FJXDHIZIZROMOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-17(2)18-12-14-19(15-13-18)27-24(28)16-30-26(29)25-20-8-4-6-10-22(20)31-23-11-7-5-9-21(23)25/h4-15,17,25H,3,16H2,1-2H3,(H,27,28)/t17-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 7716805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).